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tsoc
openmm
Commits
d25d6a90
Commit
d25d6a90
authored
Aug 06, 2014
by
peastman
Browse files
Fixed errors building Python wrapper for CustomManyParticleForce
parent
0ca8bdee
Changes
2
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Inline
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Showing
2 changed files
with
3 additions
and
16 deletions
+3
-16
openmmapi/include/OpenMM.h
openmmapi/include/OpenMM.h
+1
-0
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+2
-16
No files found.
openmmapi/include/OpenMM.h
View file @
d25d6a90
...
@@ -44,6 +44,7 @@
...
@@ -44,6 +44,7 @@
#include "openmm/CustomGBForce.h"
#include "openmm/CustomGBForce.h"
#include "openmm/CustomHbondForce.h"
#include "openmm/CustomHbondForce.h"
#include "openmm/CustomIntegrator.h"
#include "openmm/CustomIntegrator.h"
#include "openmm/CustomManyParticleForce.h"
#include "openmm/CustomNonbondedForce.h"
#include "openmm/CustomNonbondedForce.h"
#include "openmm/Force.h"
#include "openmm/Force.h"
#include "openmm/GBSAOBCForce.h"
#include "openmm/GBSAOBCForce.h"
...
...
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
d25d6a90
...
@@ -191,6 +191,8 @@ UNITS = {
...
@@ -191,6 +191,8 @@ UNITS = {
(
"*"
,
"getWeight12"
)
:
(
None
,
()),
(
"*"
,
"getWeight12"
)
:
(
None
,
()),
(
"*"
,
"getWeight13"
)
:
(
None
,
()),
(
"*"
,
"getWeight13"
)
:
(
None
,
()),
(
"*"
,
"getWeightCross"
)
:
(
None
,
()),
(
"*"
,
"getWeightCross"
)
:
(
None
,
()),
(
"*"
,
"getNonbondedMethod"
)
:
(
None
,
()),
(
"*"
,
"getGlobalParameterDefaultValue"
)
:
(
None
,
()),
(
"LocalCoordinatesSite"
,
"getOriginWeights"
)
:
(
None
,
()),
(
"LocalCoordinatesSite"
,
"getOriginWeights"
)
:
(
None
,
()),
(
"LocalCoordinatesSite"
,
"getXWeights"
)
:
(
None
,
()),
(
"LocalCoordinatesSite"
,
"getXWeights"
)
:
(
None
,
()),
(
"LocalCoordinatesSite"
,
"getYWeights"
)
:
(
None
,
()),
(
"LocalCoordinatesSite"
,
"getYWeights"
)
:
(
None
,
()),
...
@@ -228,7 +230,6 @@ UNITS = {
...
@@ -228,7 +230,6 @@ UNITS = {
(
"AmoebaInPlaneAngleForce"
,
"getAngleParameters"
)
:
(
None
,
(
None
,
None
,
None
,
None
,
'unit.radian'
,
'unit.kilojoule_per_mole/(unit.radian*unit.radian)'
)),
(
"AmoebaInPlaneAngleForce"
,
"getAngleParameters"
)
:
(
None
,
(
None
,
None
,
None
,
None
,
'unit.radian'
,
'unit.kilojoule_per_mole/(unit.radian*unit.radian)'
)),
(
"AmoebaMultipoleForce"
,
"getNumMultipoles"
)
:
(
None
,()),
(
"AmoebaMultipoleForce"
,
"getNumMultipoles"
)
:
(
None
,()),
(
"AmoebaMultipoleForce"
,
"getNonbondedMethod"
)
:
(
None
,()),
(
"AmoebaMultipoleForce"
,
"getPolarizationType"
)
:
(
None
,()),
(
"AmoebaMultipoleForce"
,
"getPolarizationType"
)
:
(
None
,()),
(
"AmoebaMultipoleForce"
,
"getCutoffDistance"
)
:
(
'unit.nanometer'
,()),
(
"AmoebaMultipoleForce"
,
"getCutoffDistance"
)
:
(
'unit.nanometer'
,()),
(
"AmoebaMultipoleForce"
,
"getAEwald"
)
:
(
'1/unit.nanometer'
,()),
(
"AmoebaMultipoleForce"
,
"getAEwald"
)
:
(
'1/unit.nanometer'
,()),
...
@@ -285,7 +286,6 @@ UNITS = {
...
@@ -285,7 +286,6 @@ UNITS = {
(
"AmoebaVdwForce"
,
"getEpsilonCombiningRule"
)
:
(
None
,
()),
(
"AmoebaVdwForce"
,
"getEpsilonCombiningRule"
)
:
(
None
,
()),
(
"AmoebaVdwForce"
,
"getParticleExclusions"
)
:
(
None
,
()),
(
"AmoebaVdwForce"
,
"getParticleExclusions"
)
:
(
None
,
()),
(
"AmoebaVdwForce"
,
"getCutoff"
)
:
(
'unit.nanometer'
,
()),
(
"AmoebaVdwForce"
,
"getCutoff"
)
:
(
'unit.nanometer'
,
()),
(
"AmoebaVdwForce"
,
"getNonbondedMethod"
)
:
(
None
,
()),
# LPW 2012-10 Modified because it no longer returns ivIndex and classIndex.
# LPW 2012-10 Modified because it no longer returns ivIndex and classIndex.
# ("AmoebaVdwForce", "getParticleParameters") : ( None, (None, None, 'unit.nanometer', 'unit.kilojoule_per_mole', None)),
# ("AmoebaVdwForce", "getParticleParameters") : ( None, (None, None, 'unit.nanometer', 'unit.kilojoule_per_mole', None)),
(
"AmoebaVdwForce"
,
"getParticleParameters"
)
:
(
None
,
(
None
,
'unit.nanometer'
,
'unit.kilojoule_per_mole'
,
None
)),
(
"AmoebaVdwForce"
,
"getParticleParameters"
)
:
(
None
,
(
None
,
'unit.nanometer'
,
'unit.kilojoule_per_mole'
,
None
)),
...
@@ -310,22 +310,18 @@ UNITS = {
...
@@ -310,22 +310,18 @@ UNITS = {
(
"CustomAngleForce"
,
"getEnergyFunction"
)
:
(
None
,
()),
(
"CustomAngleForce"
,
"getEnergyFunction"
)
:
(
None
,
()),
(
"CustomAngleForce"
,
"getPerAngleParameterName"
)
:
(
None
,
()),
(
"CustomAngleForce"
,
"getPerAngleParameterName"
)
:
(
None
,
()),
(
"CustomAngleForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomAngleForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomAngleForce"
,
"getGlobalParameterDefaultValue"
)
:
(
None
,
()),
(
"CustomAngleForce"
,
"getAngleParameters"
)
:
(
None
,
()),
(
"CustomAngleForce"
,
"getAngleParameters"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getNumPerBondParameters"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getNumPerBondParameters"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getNumGlobalParameters"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getNumGlobalParameters"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getEnergyFunction"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getEnergyFunction"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getPerBondParameterName"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getPerBondParameterName"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getGlobalParameterDefaultValue"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getBondParameters"
)
:
(
None
,
()),
(
"CustomBondForce"
,
"getBondParameters"
)
:
(
None
,
()),
(
"CustomCompoundBondForce"
,
"getGlobalParameterDefaultValue"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getNumPerParticleParameters"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getNumPerParticleParameters"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getNumGlobalParameters"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getNumGlobalParameters"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getEnergyFunction"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getEnergyFunction"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getPerParticleParameterName"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getPerParticleParameterName"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getGlobalParameterDefaultValue"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getParticleParameters"
)
:
(
None
,
()),
(
"CustomExternalForce"
,
"getParticleParameters"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getNumExclusions"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getNumExclusions"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getNumPerParticleParameters"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getNumPerParticleParameters"
)
:
(
None
,
()),
...
@@ -333,10 +329,8 @@ UNITS = {
...
@@ -333,10 +329,8 @@ UNITS = {
(
"CustomGBForce"
,
"getNumFunctions"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getNumFunctions"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getNumComputedValues"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getNumComputedValues"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getNumEnergyTerms"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getNumEnergyTerms"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getNonbondedMethod"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getPerParticleParameterName"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getPerParticleParameterName"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getGlobalParameterDefaultValue"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getParticleParameters"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getParticleParameters"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getComputedValueParameters"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getComputedValueParameters"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getEnergyTermParameters"
)
:
(
None
,
()),
(
"CustomGBForce"
,
"getEnergyTermParameters"
)
:
(
None
,
()),
...
@@ -347,7 +341,6 @@ UNITS = {
...
@@ -347,7 +341,6 @@ UNITS = {
(
"CustomHbondForce"
,
"getEnergyFunction"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getEnergyFunction"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getExclusionParticles"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getExclusionParticles"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getFunctionParameters"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getFunctionParameters"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNonbondedMethod"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumAcceptors"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumAcceptors"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumDonors"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumDonors"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumExclusions"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumExclusions"
)
:
(
None
,
()),
...
@@ -355,7 +348,6 @@ UNITS = {
...
@@ -355,7 +348,6 @@ UNITS = {
(
"CustomHbondForce"
,
"getNumGlobalParameters"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumGlobalParameters"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumPerAcceptorParameters"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumPerAcceptorParameters"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumPerDonorParameters"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getNumPerDonorParameters"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getGlobalParameterDefaultValue"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getPerAcceptorParameterName"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getPerAcceptorParameterName"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getPerDonorParameterName"
)
:
(
None
,
()),
(
"CustomHbondForce"
,
"getPerDonorParameterName"
)
:
(
None
,
()),
...
@@ -363,9 +355,7 @@ UNITS = {
...
@@ -363,9 +355,7 @@ UNITS = {
(
"CustomNonbondedForce"
,
"getExceptionParameters"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getExceptionParameters"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getExclusionParticles"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getExclusionParticles"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getFunctionParameters"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getFunctionParameters"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getGlobalParameterDefaultValue"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getNonbondedMethod"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getNumExclusions"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getNumExclusions"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getNumFunctions"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getNumFunctions"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getNumPerParticleParameters"
)
:
(
None
,
()),
(
"CustomNonbondedForce"
,
"getNumPerParticleParameters"
)
:
(
None
,
()),
...
@@ -380,13 +370,10 @@ UNITS = {
...
@@ -380,13 +370,10 @@ UNITS = {
(
"CustomTorsionForce"
,
"getEnergyFunction"
)
:
(
None
,
()),
(
"CustomTorsionForce"
,
"getEnergyFunction"
)
:
(
None
,
()),
(
"CustomTorsionForce"
,
"getPerTorsionParameterName"
)
:
(
None
,
()),
(
"CustomTorsionForce"
,
"getPerTorsionParameterName"
)
:
(
None
,
()),
(
"CustomTorsionForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomTorsionForce"
,
"getGlobalParameterName"
)
:
(
None
,
()),
(
"CustomTorsionForce"
,
"getGlobalParameterDefaultValue"
)
:
(
None
,
()),
(
"CustomTorsionForce"
,
"getTorsionParameters"
)
:
(
None
,
()),
(
"CustomTorsionForce"
,
"getTorsionParameters"
)
:
(
None
,
()),
(
"GBSAOBCForce"
,
"getNonbondedMethod"
)
:
(
None
,
()),
(
"GBSAOBCForce"
,
"getParticleParameters"
)
(
"GBSAOBCForce"
,
"getParticleParameters"
)
:
(
None
,
(
'unit.elementary_charge'
,
:
(
None
,
(
'unit.elementary_charge'
,
'unit.nanometer'
,
None
)),
'unit.nanometer'
,
None
)),
(
"GBVIForce"
,
"getNonbondedMethod"
)
:
(
None
,
()),
(
"GBVIForce"
,
"getBornRadiusScalingMethod"
)
:
(
None
,
()),
(
"GBVIForce"
,
"getBornRadiusScalingMethod"
)
:
(
None
,
()),
(
"GBVIForce"
,
"getQuinticLowerLimitFactor"
)
:
(
None
,
()),
(
"GBVIForce"
,
"getQuinticLowerLimitFactor"
)
:
(
None
,
()),
(
"GBVIForce"
,
"getQuinticUpperBornRadiusLimit"
)
:
(
'unit.nanometer'
,
()),
(
"GBVIForce"
,
"getQuinticUpperBornRadiusLimit"
)
:
(
'unit.nanometer'
,
()),
...
@@ -408,7 +395,6 @@ UNITS = {
...
@@ -408,7 +395,6 @@ UNITS = {
:
(
None
,
(
None
,
None
,
:
(
None
,
(
None
,
None
,
'unit.elementary_charge*unit.elementary_charge'
,
'unit.elementary_charge*unit.elementary_charge'
,
'unit.nanometer'
,
'unit.kilojoule_per_mole'
)),
'unit.nanometer'
,
'unit.kilojoule_per_mole'
)),
(
"NonbondedForce"
,
"getNonbondedMethod"
)
:
(
None
,
()),
(
"NonbondedForce"
,
"getParticleParameters"
)
(
"NonbondedForce"
,
"getParticleParameters"
)
:
(
None
,
(
'unit.elementary_charge'
,
:
(
None
,
(
'unit.elementary_charge'
,
'unit.nanometer'
,
'unit.kilojoule_per_mole'
)),
'unit.nanometer'
,
'unit.kilojoule_per_mole'
)),
...
...
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